N-butyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide

C12H10F17NO2S — CID 88612775

IUPACN-butyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide
SMILESCCCCNS(=O)(=O)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H10F17NO2S/c1-2-3-4-30-33(31,32)10(23,12(27,28)29)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(24,25)26/h30H,2-4H2,1H3
InChIKeyJMUJLJASRMKLKJ-UHFFFAOYSA-N
MW555.25 g/mol
LogP5.67
Rot. Bonds10

About N-butyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide

N-butyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide (PubChem CID 88612775) has the molecular formula C12H10F17NO2S and a molecular weight of 555.25 g/mol. Its IUPAC name is N-butyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide.

Molecular Properties

Compound NameN-butyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide
PubChem CID88612775
Molecular FormulaC12H10F17NO2S
Molecular Weight555.25 g/mol
Exact Mass555.02
IUPAC NameN-butyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide
SMILESCCCCNS(=O)(=O)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H10F17NO2S/c1-2-3-4-30-33(31,32)10(23,12(27,28)29)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(24,25)26/h30H,2-4H2,1H3
InChIKeyJMUJLJASRMKLKJ-UHFFFAOYSA-N
XLogP5.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.25
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N-propylpentane-1-sulfonamide
CID 19931113
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluoro-N-propyltridecane-1-sulfonamide
CID 165364439
1,1-difluoro-N-octadecylethanesulfonamide
CID 58122746
N-benzyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide
CID 171042037
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(4-hydroxybutyl)hexane-1-sulfonamide
CID 141055320
N-butyl-1,1-difluoro-1-(trifluoromethylsulfonylmethylsulfonyl)methanesulfonamide
CID 90329011
N,N-dimethyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)propan-1-amine oxide
CID 165364501
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-hydroxy-dimethylazanium
CID 163324069
N-butyl-2,2-dichloro-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanamide
CID 22167598
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[3-(2-methylpropylamino)propyl]hexane-1-sulfonamide
CID 141287811
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]octane-1-sulfonamide
CID 101483604
ethyl 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane-2-sulfonate
CID 134585159

Frequently Asked Questions

What is the IUPAC name of N-butyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide?
The IUPAC name of N-butyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide (CID 88612775) is N-butyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide.
What is the SMILES notation for N-butyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide?
The canonical SMILES for N-butyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide is CCCCNS(=O)(=O)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-butyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide?
The InChIKey is JMUJLJASRMKLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F17NO2S/c1-2-3-4-30-33(31,32)10(23,12(27,28)29)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(24,25)26/h30H,2-4H2,1H3.
What are the key properties of N-butyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide?
N-butyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide has a molecular weight of 555.25 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide is sourced from PubChem (CID 88612775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).